Mrv1572004221604042D          

 18 18  0  0  0  0            999 V2000
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    0.2865    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2426   -0.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    0.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    0.4298    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  CHG  2  14  -1  18   1
M  END
> <DATABASE_ID>
CHEM017551

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC1(CC(=O)C2=CC=CC=C2C1=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1

> <INCHI_KEY>
XDPFHGWVCTXHDX-UHFFFAOYSA-M

> <FORMULA>
C11H9NaO5S

> <MOLECULAR_WEIGHT>
276.24

> <EXACT_MASS>
276.00683884

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.835757026260616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.8691278926666667

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.829555963872004

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4721387051475725

> <JCHEM_PKA_STRONGEST_BASIC>
-7.437532857054702

> <JCHEM_POLAR_SURFACE_AREA>
91.34

> <JCHEM_REFRACTIVITY>
58.68460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium menadione sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Menadione sodium bisulfite

> <CAS>
130-37-0

$$$$